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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

QCISD/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4144294     -15.8392945     0.4248651     0.0000000 15.8392945
cm-1   1757.7     2768.9     -1011.2      
eV -419.448 0.218 -419.230 -431.009 0.343 -430.666 11.561 -0.125 11.436 0.000 431.009
A scaling factor of 0.9474 was used for the vibrational zero-point energy (VZPE).